ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate

C30H32N2O4S — CID 2742844

IUPACethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C30H32N2O4S/c1-6-36-29(33)26-21(2)32(25-15-11-8-12-16-25)27(22-13-9-7-10-14-22)28(26)37(34,35)31-24-19-17-23(18-20-24)30(3,4)5/h7-20,31H,6H2,1-5H3
InChIKeyXCMNASPELCYTGE-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.73
Rot. Bonds7

About ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate

ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate (PubChem CID 2742844) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate
PubChem CID2742844
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC Nameethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C30H32N2O4S/c1-6-36-29(33)26-21(2)32(25-15-11-8-12-16-25)27(22-13-9-7-10-14-22)28(26)37(34,35)31-24-19-17-23(18-20-24)30(3,4)5/h7-20,31H,6H2,1-5H3
InChIKeyXCMNASPELCYTGE-UHFFFAOYSA-N
XLogP6.73
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate (CID 2742844) is ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2)c(-c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The InChIKey is XCMNASPELCYTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-6-36-29(33)26-21(2)32(25-15-11-8-12-16-25)27(22-13-9-7-10-14-22)28(26)37(34,35)31-24-19-17-23(18-20-24)30(3,4)5/h7-20,31H,6H2,1-5H3.
What are the key properties of ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate?
ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate has a molecular weight of 516.66 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 2742844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).